Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Program DGrid-5.0
http://www.cpfs.mpg.de/~kohout/dgrid.htmlWebsite
Download Source code: dgrid-5.0.tar.gz
Documentation: DGrid-5.0.pdf
Executable: dgrid-5.0-linux64.gz dgrid-5.0-win.exe.zip
Windows: dgrid-5.0.zip
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
gunzip dgrid-5.0.tar.gz
tar -xf dgrid-5.0.tar
Linux: directory src with source makefile
scripts: dgrid_para-5.0 dgrid_log dgrid_dglog
Window: directory src with source dgrid-5.0.vcproj
Program DGrid-5.0
directory DGrid-5.0
unzip dgrid-5.0.zip
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Installation
1) enter directory DGrid-5.0
2) adapt the makefile
3) type make on command line
4) ln -s dgrid-5.0 path/dgrid
Program DGrid-5.0
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Program DGrid-5.0
Utilities:
- File conversion- Slice completion- Grid refinement
Grid calculation
Grid evaluation
Visualization: Avizo ParaView
External programs
Single point calculation
Control file
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Grid calculation
0.1 Bohr for visualizationGrid mesh For integration < 0.05 Bohr
Fields
ψ , ρ , ρs , τ , vP , t P , tW , ρex , ρ2, ρ2cond
ELI-D, ELI-q, ELIA, ELF, ELFKirzh
, LOL, OEP, PUC,
ALIE, LS, LNOs, Fermi orbitals, DAHD,
Space Momentum representation only for GTO and spherical STO
Correlation Gaussian: check proper data (HF?)
GAMESS: check orbital representation?
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Equidistant grid
z
y
x
box around molecule
grid box
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Interfaces
ADFGaussian MOLCASMolpro Turbomole
Wavefunction file in DGrid format
GAMESS
FHIaims
*.chk, *.wfn output File in molden format TAPE21
*.datSolid state
conversion: dgrid filename
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
wavefunction file in DGrid format
GAMESS HF-calculation for C3H6 with 6-31G basis
C3H6_HF_6-31G.outGAMESS output file
C3H6_HF_6-31G.gms
filename extender for GAMESS
conversion: dgrid C3H6_HF_6-31G.out
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file for grid calculation
compute block
output writtento console
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
X: Y: Z: ----------------------------: origin= -10.7 -10.7 -13.8 intervals: ------------------------------------------: i-vector: 21.4 0.0 0.0 21 j-vector: 0.0 21.4 0.0 21 k-vector: 0.0 0.0 27.6 27 :------------------------------------------ compute_end
console
skipped
wavefunctiondescriptor
skipped
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file for grid calculation
field choice
grid definition
title not parsed :-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
X: Y: Z: ----------------------------: origin= -10.7 -10.7 -13.8 intervals: ------------------------------------------: i-vector: 21.4 0.0 0.0 21 j-vector: 0.0 21.4 0.0 21 k-vector: 0.0 0.0 27.6 27 :------------------------------------------ compute_end
console
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file for grid calculation
field choice
grid definition
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 :------------------------------------------ compute_end
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file for grid calculation
grid regiony
x
initial box
y
x
ρ=0.001bohr−3
box not parallel with axes
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file elid_rho.inp for grid calculation
field choice
grid definition
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ compute_end
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
field choice
grid definition
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ compute_end
C3H6_HF_6-31G.gms.elid_r_a_aaC3H6_HF_6-31G.gms.rho_r
elid_rho.inp.DG_LOG
Control file elid_rho.inp for grid calculation
dgrid elid_rho.inp
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
field choice
grid definition
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ compute_end
Control file elid_rho.inp for grid calculation
C3H6_HF_6-31G.gms.elid_r_a_aaC3H6_HF_6-31G.gms.rho_r
elid_rho.inp.DG_LOG
dgrid elid_rho.inp
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ compute_end
Control file elid_rho.inp for grid calculation
C3H6_HF_6-31G.gms.elid_r_a_aaC3H6_HF_6-31G.gms.rho_r
elid_rho.inp.DG_LOG
dgrid elid_rho.inp
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ compute_end
Control file elid_rho.inp for grid calculation
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
C3H6_HF_6-31G.gms.elid_r_a_aaC3H6_HF_6-31G.gms.rho_r
elid_rho.inp.DG_LOG
dgrid elid_rho.inp
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Parallel grid-calculation
Grid slices
Each slice computedon separate processor
using separate control file
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ compute_end
Control file elid_rho.inp for grid calculation
dgrid_para-5.0 elid_rho.inp
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ slices=4 1 compute_end
Control file elid_rho.inp for grid calculation
dgrid_para-5.0 elid_rho.inp
elid_rho.inp-01elid_rho.inp-02elid_rho.inp-03elid_rho.inp-04
control files created by dgrid_para-5.0 script
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
wfn_1= C3H6_HF_6-31G.gms
compute:------------------------------------------ using wfn_1
ELI-D alpha-alpha rho
mesh= 0.05 rho=0.001 parallel :------------------------------------------ slices=4 1 compute_end
Control file elid_rho.inp for grid calculation
C3H6_HF_6-31G.gms.elid_r_a_aa.slice-1C3H6_HF_6-31G.gms.rho_r.slice-1
elid_rho.inp-01.DG_LOG
dgrid_para-5.0 elid_rho.inp
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file elid_rho.inp for grid calculation
C3H6_HF_6-31G.gms.elid_r_a_aa.slice-1C3H6_HF_6-31G.gms.rho_r.slice-1
elid_rho.inp-01.DG_LOG
dgrid_para-5.0 elid_rho.inp
dgrid C3H6_HF_6-31G.gms.elid_r_a_aa.slice-1 complete
C3H6_HF_6-31G.gms.elid_r_a_aaC3H6_HF_6-31G.gms.rho_r
unify slices
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Basins
field grid_2field grid_1
search for basins evaluate basins
visualization
basin grid
integrate over basins
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Basin search
First basinSecond basin
Third basin
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file bsn_elid.inp for basin search
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.elid_r_a_aa
basin:------------------------------------------ using field_1:------------------------------------------ basin_end
basin block
field descriptor
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file bsn_elid.inp for basin search
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.elid_r_a_aa
basin:------------------------------------------ using field_1:------------------------------------------ basin_end
field descriptor
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.LOGdgrid bsn_elid.inp
basin grid
basin info
basin block
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
ELI-D grid and basins
H
HH
H
H
ELI-D basincut by box
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file bsn_elid.inp for basin search
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.elid_r_a_aa field_2= C3H6_HF_6-31G.gms.rho_r
basin:------------------------------------------ using field_1
crop using field_2 0.001:------------------------------------------ basin_end
basin block
field descriptors
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file bsn_elid.inp for basin search
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.elid_r_a_aa field_2= C3H6_HF_6-31G.gms.rho_r
basin:------------------------------------------ using field_1
crop using field_2 0.001:------------------------------------------ basin_end
basin block
field descriptors
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn_1
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn_1.LOGdgrid bsn_elid.inp
H
H
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
QTAIM basins
QTAIM hydrogen basin
QTAIM carbon basin
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file integrate.inp for integration over basins
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
basin_1= C3H6_HF_6-31G.gms.elid_r_a_aa.bsn field_2= C3H6_HF_6-31G.gms.rho_r
integrate:------------------------------------------ using basin_1
over field_2:------------------------------------------ integrate_endintegrate block
basin descriptor
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.rho_r_ITGdgrid integrate.inp
field descriptor
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
/=========================\ | I N T E G R A T I O N | +-------------------------++---------------------------------------------------------------------------------------------------+| using field rho[r] spin = both pair = --- || || read from DGrid-5.0 grid file C3H6_HF_CCT.gms.rho_r || entitled: |+---------------------------------------------------------------------------------------------------+ BASIN VOLUME INTEGRAL MAXIMUM X Y Z ATOMS DIST ECCNT+--------------------------------------------------------------------------------------------------+| 1 48.858 1.0014 0.4356+ 2.690 -0.020 -1.650 H_3 0.07 - || 2 48.858 1.0014 0.4356+ 2.690 -0.020 1.650 H_6 0.07 - || 3 48.868 1.0011 0.4377+ -1.360 2.330 1.650 H_1 0.07 - || 4 48.868 1.0011 0.4377+ -1.360 2.330 -1.650 H_4 0.07 - || 5 48.875 1.0012 0.4379+ -1.360 -2.370 1.650 H_2 0.05 - || 6 48.875 1.0012 0.4379+ -1.360 -2.370 -1.650 H_5 0.05 - || 7 71.521 5.9324 102.0016+ -0.810 1.430 0.000 C_1 0.02 - || 8 71.637 5.9353 97.3094+ 1.640 -0.020 0.000 C_3 0.02 - || 9 71.777 5.9435 113.3074+ -0.810 -1.420 0.000 C_2 0.01 - |+--------------------------------------------------------------------------------------------------+| TOTAL | 508.137 23.8185 |+--------------------------------------------------------------------------------------------------+| DIFF | -606.587 |+--------------------------------------------------------------------------------------------------+
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.rho_r_ITG
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file refine.inp for grid refinement
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.rho_r
refine:------------------------------------------ using field_1
precision= 0.01:------------------------------------------ refine_endrefinement block
C3H6_HF_6-31G.gms.rho_r.rfndgrid refine.inp
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file search.inp for critical points search
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.rho_r
search:------------------------------------------ using field_1 crop using field_1 0.001
attractors saddles:------------------------------------------ search_end
search block
C3H6_HF_6-31G.gms.rho_r.cps
C3H6_HF_6-31G.gms.rho_r.CPSdgrid search.inp
crit. points data
info
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
/===========================\ | attractors in region= 9 | +---------------------------+ # Bsn x y z value Laplacian curvature +--------------------------------------------------------------------------------------------------+ | 1 1 -1.3761 -2.3834 -1.6970 0.4325 - H5 | | 2 2 2.7521 0.0000 -1.6970 0.4325 - H3 | | 3 4 -1.3761 2.3834 -1.6970 0.4325 - H4 | | 4 5 -0.8212 -1.4224 0.0000 118.2036 - C2 | | 5 6 1.6425 0.0000 0.0000 118.2036 - C3 | | 6 8 -0.8212 1.4224 0.0000 118.2036 - C1 | | 7 9 -1.3761 -2.3834 1.6970 0.4325 - H2 | | 8 10 2.7521 0.0000 1.6970 0.4325 - H6 | | 9 12 -1.3761 2.3834 1.6970 0.4325 - H1 | +--------------------------------------------------------------------------------------------------+
/========================\ | saddles in region= 9 | +------------------------+ # x y z value Laplacian curvature ellip |V|/G H+------------------------------------------------------------------------------------------------------------------+| 1 -1.1607 -2.0104 -1.0545 0.2687 -0.8045 -0.6498 -0.6635 0.5088 0.02 5.900 -0.253 || 2 -1.1607 2.0104 1.0545 0.2687 -0.8045 -0.6498 -0.6635 0.5088 0.02 5.900 -0.253 || 3 -1.1607 -2.0104 1.0545 0.2687 -0.8045 -0.6498 -0.6635 0.5088 0.02 5.900 -0.253 || 4 -1.1607 2.0104 -1.0545 0.2687 -0.8045 -0.6498 -0.6635 0.5088 0.02 5.900 -0.253 || 5 2.3214 -0.0000 -1.0545 0.2687 -0.8045 -0.6635 -0.6498 0.5088 0.02 5.900 -0.253 || 6 2.3214 -0.0000 1.0545 0.2687 -0.8045 -0.6635 -0.6498 0.5088 0.02 5.900 -0.253 || 7 0.4718 0.8171 -0.0000 0.2207 -0.3142 0.3545 -0.2922 -0.3765 0.29 3.000 -0.157 || 8 0.4718 -0.8171 -0.0000 0.2207 -0.3142 0.3545 -0.2922 -0.3765 0.29 3.000 -0.157 || 9 -0.9436 -0.0000 -0.0000 0.2207 -0.3142 -0.2922 0.3545 -0.3765 0.29 3.000 -0.157 |+------------------------------------------------------------------------------------------------------------------+
C3H6_HF_6-31G.gms.rho_r.CPS
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file icl.inp for interconnection (molecular) graph
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
cps_1= C3H6_HF_6-31G.gms.rho_r.cps
ICL_graph:------------------------------------------ using cps_1
saddles:------------------------------------------ ICL_graph_end
ICL block
C3H6_HF_6-31G.gms.rho_r.cps.graph.str
C3H6_HF_6-31G.gms.rho_r.cps.graph.LOGdgrid icl.inp
data for visualization
H
H
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
QTAIM basins
QTAIM hydrogen basin
QTAIM carbon basin
Bond path
Saddle point
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file search2.inp for critical points search and graph
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.rho_r
search:------------------------------------------ using field_1 crop using field_1 0.001
attractors saddles
save cps_1:------------------------------------------ search_end
ICL_graph:------------------------------------------ using cps_1
saddles:------------------------------------------ ICL_graph_end
search block
ICL block
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file search2.inp for critical points search and graph
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.rho_r
basin:------------------------------------------ using field_1 crop using field_1 0.001
save basin_1:------------------------------------------ basin_end
basin_2= C3H6_HF_6-31G.gms.elid_r_a_aa.bsn
intersections:------------------------------------------ using basin_2
with basin_1:------------------------------------------ intersections_end
basin block
intersect. block
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.isect-rho_r.bsn
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Basin intersection
ELI-D hydrogen basin
Intersection with QTAIM carbon basin
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file analyse.inp for the intersection analysis
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
basin_1= C3H6_HF_6-31G.gms.elid_r_a_aa.isect-rho_r.bsn rfn_1 = C3H6_HF_6-31G.gms.rho_r.rfn
isect_analyze:------------------------------------------ using basin_1 integrate rfn_1
basin_set=1:------------------------------------------ isect_analyze_end
analyze block
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.isect-rho_r.bsn.ISECT
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
/======================================================\ | Intersections of ELI-D[r] basins by rho[r] basins | +------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 1-8 C_3xC_3 0.820 100.00 2.0924 100.00 |+----------------------------------------------------------------------------+| total | 0.820 100.00 2.0924 100.00 |+----------------------------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 4-7 C_2-C_1xC_1 13.398 49.61 0.8842 49.73 || 4-9 C_2-C_1xC_2 13.611 50.39 0.8940 50.27 |+----------------------------------------------------------------------------+| total | 27.009 100.00 1.7782 100.00 |+----------------------------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 7-7 H_1xC_1 21.882 30.93 1.0323 50.77 || 7-3 H_1xH_1 48.868 69.07 1.0011 49.23 |+----------------------------------------------------------------------------+| total | 70.750 100.00 2.0334 100.00 |+----------------------------------------------------------------------------+
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.isect-rho_r.bsn.ISECT
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
/======================================================\ | Intersections of ELI-D[r] basins by rho[r] basins | +------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 1-8 C_3xC_3 0.820 100.00 2.0924 100.00 |+----------------------------------------------------------------------------+| total | 0.820 100.00 2.0924 100.00 |+----------------------------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 4-7 C_2-C_1xC_1 13.398 49.61 0.8842 49.73 || 4-9 C_2-C_1xC_2 13.611 50.39 0.8940 50.27 |+----------------------------------------------------------------------------+| total | 27.009 100.00 1.7782 100.00 |+----------------------------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 7-7 H_1xC_1 21.882 30.93 1.0323 50.77 || 7-3 H_1xH_1 48.868 69.07 1.0011 49.23 |+----------------------------------------------------------------------------+| total | 70.750 100.00 2.0334 100.00 |+----------------------------------------------------------------------------+
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.isect-rho_r.bsn.ISECT
H
H
C-C
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Basin intersection
QTAIM carbon basin
Intersection withELI-D C-C basin
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file analyse.inp for the intersection analysis
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
basin_1= C3H6_HF_6-31G.gms.elid_r_a_aa.isect-rho_r.bsn rfn_1 = C3H6_HF_6-31G.gms.rho_r.rfn
isect_analyze:------------------------------------------ using basin_1 integrate rfn_1
basin_set=2:------------------------------------------ isect_analyze_end
analyze block
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.isect-rho_r.bsn.ISECT_1
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
/======================================================\ | Intersections of ELI-D[r] basins by rho[r] basins | +------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 9-1 H_3xH_3 48.858 100.00 1.0014 100.00 |+----------------------------------------------------------------------------+| total | 48.858 100.00 1.0014 100.00 |+----------------------------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 8-7 H_6xC_1 0.003 0.00 0.0000 0.00 || 3-7 C_1xC_1 0.823 1.15 2.0939 35.30 || 4-7 C_2-C_1xC_1 13.398 18.73 0.8842 14.91 || 5-7 C_3-C_1xC_1 13.521 18.90 0.8898 15.00 || 7-7 H_1xC_1 21.882 30.60 1.0323 17.40 || 10-7 H_4xC_1 21.894 30.61 1.0319 17.40 |+----------------------------------------------------------------------------+| total | 71.521 100.00 5.9321 100.00 |+----------------------------------------------------------------------------+
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.isect-rho_r.bsn.ISECT_1
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
/======================================================\ | Intersections of ELI-D[r] basins by rho[r] basins | +------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 9-1 H_3xH_3 48.858 100.00 1.0014 100.00 |+----------------------------------------------------------------------------+| total | 48.858 100.00 1.0014 100.00 |+----------------------------------------------------------------------------+
basin descriptor volume % integ % +----------------------------------------------------------------------------+| 8-7 H_6xC_1 0.003 0.00 0.0000 0.00 || 3-7 C_1xC_1 0.823 1.15 2.0939 35.30 || 4-7 C_2-C_1xC_1 13.398 18.73 0.8842 14.91 || 5-7 C_3-C_1xC_1 13.521 18.90 0.8898 15.00 || 7-7 H_1xC_1 21.882 30.60 1.0323 17.40 || 10-7 H_4xC_1 21.894 30.61 1.0319 17.40 |+----------------------------------------------------------------------------+| total | 71.521 100.00 5.9321 100.00 |+----------------------------------------------------------------------------+
C3H6_HF_6-31G.gms.elid_r_a_aa.bsn.isect-rho_r.bsn.ISECT_1
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Control file bsn_elid.inp for basin search
:-------------------------------------------|::C3H6 HF / 6-31G :-------------------------------------------|
field_1= C3H6_HF_6-31G.gms.elid_r_a_aa field_2= C3H6_HF_6-31G.gms.rho_r
basin:------------------------------------------ using field_1 crop using field_2 0.001
ELID_core:------------------------------------------ basin_end
basin block
field descriptors
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
Re atom
D
4f14
6s2
5d5
5p6
5s2
D = ∑ iV D
M. Kohout, Faraday Discuss. 135 (2007) 43F.R. Wagner, V.Bezugly, M. Kohout, Yu. Grin,Chem. Eur. J. 13 (2007) 5724
6th shell
Large 5d contributionIn the valence shell
‘Properly’ resolved atomic shell structure is importantto get ‘appealing’ descriptors of the ‘chemical’ situation